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PUBCHEM-ZINC06355427

 MMsINC code: MMs03682601
Type: Neutral
Formula: C14H23NO2
SMILES:   OC=1CC(CC(=O)C=1/C(/NCCC)=C/C)(C)C
InChI:   InChI=1/C14H23NO2/c1-5-7-15-10(6-2)13-11(16)8-14(3,4)9-12(13)17/h6,15-16H,5,7-9H2,1-4H3/b10-6-

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Potential Energy
Epot(MMFF94)=55.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.13092  SlogP: 3.091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148269  Sterimol/B1: 2.1434  Sterimol/B2: 3.43279  Sterimol/B3: 4.31666
  Sterimol/B4: 8.92892  Sterimol/L: 11.4205 
 
 Surface and Volume Properties
  Accessible surface: 476.012  Positive charged surface: 328.446  Negative charged surface: 147.566  Volume: 253.625
  Hydrophobic surface: 347.193  Hydrophilic surface: 128.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.